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1000 86 8 | Cheminformatics

Chemical : 2,4-Dimethylpenta-1,3-diene

Casrn : 1000-86-8

MolName : 2,4-Dimethylpenta-1,3-diene

MolecularFormula : C7H12

Smiles : CC(C)=CC(C)=C

InChI : InChI=1S/C7H12/c1-6(2)5-7(3)4/h5H,1H2,2-4H3

InChIK : CMSUNVGIWAFNBG-UHFFFAOYSA-N

CanonicalSyTyLFy : 5784d21a8d6b85b7

TotalMolweight : 96.1723

Molweight : 96.1723

MonoisotopicMass : 96.0939

CLogP : 3.1155

CLogS : -1.753

TotalSurfaceArea : 97.74

Druglikeness : -10.397

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.71429

Molecula Flexibility : 0.44202

Molecular Complexity : 0.59725

Fragments : 1

Non HAtoms : 7

Rotatable Bond : 1

Sp3Atoms : 3

Symmetricatoms : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100-51-6highhighhighC7H8O108.14-2.2456
10001-51-1nonenonenoneC9H18N2O170.2555.9677
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100007-55-4nonenonenoneC35H39O19763.676-1.2907
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100-45-8nonenonehighC7H9N107.155-10.018
100005-12-7nonenonelowC11H10NCl191.662.2675
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100-50-5nonenonehighC7H10O110.155-9.6048
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100-40-3nonenonehighC8H12108.183-9.1684
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100-29-8nonenonenoneC8H9NO3167.163-8.928
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100-83-4highnonelowC7H6O2122.123-4.1407
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100010-99-9nonenonenoneC11H24O2188.31-23.185
100-13-0nonenonelowC8H7NO2149.149-10.212
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
100-91-4nonenonehighC17H25NO3291.393.3475
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100-79-8nonelownoneC6H12O3132.158-9.8672
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
100-57-2highlowlowC6H6OHg294.703-2.3891
1000-91-5nonenonehighC5H14OSi118.251-35.679
1000-87-9nonenonenoneC7H1296.1723-2.6557
100-96-9highnonenoneC7H10N2O138.169-1.7412
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100-56-1highlowlowC6H5ClHg313.149-2.3575
100-64-1highhighnoneC6H11NO113.159-6.4182
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651